GENERAL INFO

Title: 000284611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -879.714225938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1049 -0.1169 0.4813 0.5063

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7359 -114.8101 -101.5237 -2.5334 -3.5392 -8.0817

JOB |

Energies

Energy Value Units
SCF Done: -879.714125046 Eh
Zero-point correction 0.251843 Eh
Thermal correction to Energy 0.268235 Eh
Thermal correction to Enthalpy 0.269180 Eh
Thermal correction to Gibbs Free Energy 0.207737 Eh
Sum of electronic and zero-point Energies -879.462282 Eh
Sum of electronic and thermal Energies -879.445890 Eh
Sum of electronic and thermal Enthalpies -879.444945 Eh
Sum of electronic and thermal Free Energies -879.506389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1032 0.0655 0.4911 0.5061

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7852 -116.7606 -100.5430 -2.5892 2.6877 7.5160

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